N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide

C22H19F3N4O3 — CID 39428454

IUPACN-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N\NC(=O)c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C22H19F3N4O3/c1-13-9-19(29(31)32)7-8-20(13)28-14(2)10-17(15(28)3)12-26-27-21(30)16-5-4-6-18(11-16)22(23,24)25/h4-12H,1-3H3,(H,27,30)/b26-12-
InChIKeyOWROXLPNTRTTGS-ZRGSRPPYSA-N
MW444.41 g/mol
LogP5.09
Rot. Bonds5

About N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide

N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 39428454) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID39428454
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N\NC(=O)c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C22H19F3N4O3/c1-13-9-19(29(31)32)7-8-20(13)28-14(2)10-17(15(28)3)12-26-27-21(30)16-5-4-6-18(11-16)22(23,24)25/h4-12H,1-3H3,(H,27,30)/b26-12-
InChIKeyOWROXLPNTRTTGS-ZRGSRPPYSA-N
XLogP5.09
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 1286043
N-[(E)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126006317
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126216477
N-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 2311388
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]naphthalene-2-carboxamide
CID 126008480
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211166
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080586
N-[(E)-[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19061018
N-[(Z)-[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211165
3-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126061694
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide (CID 39428454) is N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide is Cc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N\NC(=O)c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is OWROXLPNTRTTGS-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13-9-19(29(31)32)7-8-20(13)28-14(2)10-17(15(28)3)12-26-27-21(30)16-5-4-6-18(11-16)22(23,24)25/h4-12H,1-3H3,(H,27,30)/b26-12-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 444.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 39428454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).